Author/Authors
UYSAL, Ülkü Dilek Anadolu University - Science Faculty - Department of Chemistry, TURKEY , BERBER, Halil Anadolu University - Science Faculty - Department of Chemistry, TURKEY , ÖNCÜ-KAYA, Elif Mine Anadolu University - Science Faculty - Department of Chemistry, TURKEY
Title Of Article
THEORETICAL INVESTIGATION OF CERTAIN TEA COMPOUNDS INAQUEOUS AND BLOOD PHASES
شماره ركورد
41851
Abstract
In this study, certain theoretical properties of tea compounds, such as acidity constant, stability, reactivity, geometry and energy have been calculated prior to laboratory studies to understand the basic principles concerning their behaviors within the human body by MOPAC2009 with the PM6 method. The order of proton dissociation, dipole moment and nucleophilicity for the studied molecules in aqueous and blood phases were investigated. The order of stabilities of the molecules was determined in relation to the Gibbs free energy. It is observed that any molecule having more of the -OH group has more stability and is less reactive. The stabilities of all the molecules are higher in the aqueous phase than those in the blood phase. Their calculated acidity constants were compared with those of experimental values. Positive meaningful correlations (R2 0.9999) were observed between thermokinetic pKa values for 1c, 2ec, 3cg, 4ecg, 5egc, 6egcg and 7ga in both aqueous and blood phases.
From Page
45
NaturalLanguageKeyword
Catechins , Polyphenol , Tea , Theoretical calculation , PM6 , Marvinbeans , Sparc.
JournalTitle
Eskişehir Technical University Journal of Science and Technology B - Theoretical Sciences
To Page
62
JournalTitle
Eskişehir Technical University Journal of Science and Technology B - Theoretical Sciences
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